CP2K
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of multi-threading, MPI, and CUDA.
Downloading CP2K source code
To clone the current master (development version):
$ git clone --recursive https://github.com/cp2k/cp2k.git cp2k
Note the --recursive flag that is needed because CP2K uses git submodules.
To clone a release version vx.y:
$ git clone -b support/vx.y https://github.com/cp2k/cp2k.git cp2k
For more information on downloading CP2K, see Downloading CP2K.
For help on git, see Git Tips & Tricks.
Install CP2K
Links
- CP2K.org for showcases of scientific work, tutorials, exercises, presentation slides, etc.
- The manual with descriptions of all the keywords for the CP2K input file
- The dashboard to get an overview of the currently tested architectures
- The Google group to get help if you could not find an answer in one of the previous links
Directory organization
arch: Collection of definitions for different architectures and compilersbenchmarks: Inputs for benchmarksdata: Simulation parameters e.g. basis sets and pseudopotentialsexts: Access to external libraries via GIT submodulessrc: The source codetests: Inputs for tests and regression teststools: Mixed collection of useful scripts related to cp2k
Additional directories created during build process:
lib: Libraries built during compilationobj: Objects and other intermediate compilation-time filesexe: Where the executables will be located